Benzhydryl isothiocyanate - ≥97% , CAS No.3550-21-8

CAS: 3550-21-8 Cat. No.: B469125 Formule: C₁₄H₁₁NS Poids moléculaire: 225.31 Numéro CE: 625-225-7

GRADE & PURITY ≥97%

Synonyms

(isothiocyanatomethylene)dibenzene | BDBM50073717 | SCHEMBL1247431 | BENZHYDRylisoTHIOCYANATE | benzhydryl-isothiocyanate | Benzhydryl isothiocyanate, 97% | 1,1-Diphenylmethylisothiocyanate | FT-0622662 | Benzhydryl isothiocyanate | benzhydryl isothio-cya

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonymes

(isothiocyanatomethylene)dibenzene | BDBM50073717 | SCHEMBL1247431 | BENZHYDRylisoTHIOCYANATE | benzhydryl-isothiocyanate | Benzhydryl isothiocyanate, 97% | 1,1-Diphenylmethylisothiocyanate | FT-0622662 | Benzhydryl isothiocyanate | benzhydryl isothio-cya

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 504759070
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759070
• Sourires canoniques: C1=CC=C(C=C1)C(C2=CC=CC=C2)N=C=S
• IUPAC Name: [isothiocyanato(phenyl)methyl]benzene
• InChIKey: WDOSFTZMBFYTED-UHFFFAOYSA-N
• INCHI: 1S/C14H11NS/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
• Isomères SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)N=C=S
• Poids moléculaire: 225.31
• Reaxy-Rn: 2210613
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210613&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive
• Point d'ébullition (°C): 160-165°/4mm
• Point de fusion (°C): 58-60°C
• Poids moléculaire: 225.310 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 225.061 Da
• Monoisotopic Mass: 225.061 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 227.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1